lactofen_CONF33_water

Title:	lactofen_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF33_water
Cl	-0.452719	2.447685	-2.441492
F	-5.523717	1.378578	0.860456
F	-5.124201	0.567082	-1.091285
F	-4.532065	-0.516803	0.670952
O	1.898593	-1.756879	1.040993
O	0.425765	3.200046	0.266963
O	-0.478902	-4.149022	-0.051593
O	2.580457	-1.778311	-1.095795
O	-0.445015	-1.914922	-0.192801
O	4.973410	-1.030428	0.389015
O	6.071828	0.674235	-0.281966
N	5.044811	0.131330	0.050261
C	2.599734	0.262949	0.123608
C	1.346462	-3.068612	0.935901
C	1.523674	2.405926	0.204837
C	3.828872	0.907952	0.067307
C	1.444447	1.018516	0.207860
C	2.755859	3.046409	0.143566
C	2.401180	-1.209141	-0.052675
C	-0.809162	2.606428	0.222495
C	3.909314	2.293657	0.080013
C	-3.292071	1.400610	0.140419
C	1.120625	-3.580060	2.345551
C	-1.346716	2.202234	-0.993002
C	-1.517868	2.417210	1.395612
C	0.042068	-2.960643	0.160133
C	-2.589961	1.593903	-1.039207
C	-2.763409	1.818442	1.356277
C	-4.619884	0.709965	0.135850
C	-1.763447	-4.235204	-0.705835
C	-2.903132	-3.943737	0.240630
H	2.031643	-3.735124	0.405643
H	0.488829	0.514185	0.253043
H	2.810041	4.126449	0.153452
H	4.866590	2.794013	0.054156
H	0.741933	-4.599310	2.316185
H	0.408715	-2.960963	2.890873
H	2.064344	-3.593642	2.888650
H	-1.090120	2.737031	2.336404
H	-2.985970	1.276065	-1.993804
H	-3.305485	1.673488	2.281308
H	-1.811849	-5.261581	-1.062888
H	-1.781858	-3.576013	-1.574356
H	-3.844190	-4.123714	-0.280075
H	-2.909148	-2.909695	0.583321
H	-2.874306	-4.600745	1.110039

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.719767
F2	C29	1.337539
F3	C29	1.334396
F4	C29	1.341270
O5	C14	1.427073
O5	C19	1.322392
O6	C15	1.356426
O6	C20	1.370914
O7	C26	1.314718
O7	C30	1.444131
O8	C19	1.201746
O9	C26	1.206377
O10	N12	1.212243
O11	N12	1.208257
N12	C16	1.442893
C13	C16	1.389237
C13	C17	1.382992
C13	C19	1.495844
C14	C26	1.521485
C14	C23	1.516474
C14	H32	1.093108
C15	C17	1.389674
C15	C18	1.390055
C16	C21	1.388096
C17	H33	1.081479
C18	H34	1.081443
C18	C21	1.378816
C20	C25	1.383572
C20	C24	1.389162
C21	H35	1.080464
C22	C29	1.496696
C22	C27	1.386304
C22	C28	1.390100
C23	H38	1.088920
C23	H37	1.089712
C23	H36	1.087723
C24	C27	1.384868
C25	C28	1.382549
C25	H39	1.081824
C27	H40	1.081249
C28	H41	1.081915
C30	H42	1.087786
C30	H43	1.090505
C30	C31	1.509845
C31	H46	1.090120
C31	H45	1.089365
C31	H44	1.090466

Solvation input


CPCM Dielectric	-0.04274156Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25457896	Eh
Nuclear Repulsion	3429.51414419	Eh
Electronic Energy	-5503.76872315	Eh
One Electron Energy	-9673.12511478	Eh
Two Electron Energy	4169.35639163	Eh
Potential Energy	-4141.79382918	Eh
Kinetic Energy	2067.53925022	Eh
Virial Ratio	2.00324798
Dispersion correction	-0.025457107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35544	-10.67656	-2.32112
y	-26.21674	26.50803	0.29129
z	12.72621	-10.83847	1.88774
μ [Debye]			7.64064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25457896	Eh
Final Single Point Energy	-2074.28003607
CPCM Dielectric	-0.04274156	Eh
Nuclear Repulsion	3429.51414419	Eh
Dispersion correction	-0.025457107	Eh

Report data

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